(1R)-2-{2-hydroxy-3-[(2-hydroxyethyl)amino]propyl}-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol hydrochloride

• ChemBase ID: 190117
• Molecular Formular: C16H27ClN2O4
• Molecular Mass: 346.84958
• Monoisotopic Mass: 346.16593503
• SMILES: N1([C@@H](c2c(cc(c(c2)OC)O)CC1)C)CC(O)CNCCO.Cl
• Canonical SMILES: OCCNCC(CN1CCc2c([C@H]1C)cc(c(c2)O)OC)O.Cl
• InChI: InChI=1S/C16H26N2O4.ClH/c1-11-14-8-16(22-2)15(21)7-12(14)3-5-18(11)10-13(20)9-17-4-6-19;/h7-8,11,13,17,19-21H,3-6,9-10H2,1-2H3;1H/t11-,13?;/m1./s1
• InChIKey: NHJOSZYJDZTMJS-ZRMPQGGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-{2-hydroxy-3-[(2-hydroxyethyl)amino]propyl}-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol hydrochloride
• IUPAC Traditional name: (1R)-2-{2-hydroxy-3-[(2-hydroxyethyl)amino]propyl}-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol hydrochloride

Database IDs

• PubChem SID: 164246027
• PubChem CID: 52993678

CALCULATED PROPERTIES

• Acid pKa: 10.075819
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.0077753
• LogD (pH = 7.4): -1.7835491
• Log P: -0.1708874
• Molar Refractivity: 85.7524 cm^3
• Polarizability: 33.514866 Å^3
• Polar Surface Area: 85.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds